2-(3-phenylpropyl)-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]morpholine

• ChemBase ID: 406057
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c12n(c(cc(n1)C(=O)N1CC(OCC1)CCCc1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-16(2)20-13-19(25-22-23-15-24-27(20)22)21(28)26-11-12-29-18(14-26)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,13,15-16,18H,6,9-12,14H2,1-2H3
• InChIKey: QAVSSWMPTCFQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]morpholine
• IUPAC Traditional name: 4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-(3-phenylpropyl)morpholine
• Synonyms: 7-isopropyl-5-{[2-(3-phenylpropyl)-4-morpholinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7269895
• LogD (pH = 7.4): 3.7269902
• Log P: 3.7269902
• Molar Refractivity: 123.5643 cm^3
• Polarizability: 42.184574 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -3.56
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 6